N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide

C12H26N2O4S2 — CID 106065955

IUPACN-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O4S2/c1-2-7-13-8-3-4-10-20(17,18)14-12-6-5-9-19(15,16)11-12/h12-14H,2-11H2,1H3
InChIKeyMMDZCMMNTUAELY-UHFFFAOYSA-N
MW326.48 g/mol
LogP0.26
Rot. Bonds9

About N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide

N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106065955) has the molecular formula C12H26N2O4S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106065955
Molecular FormulaC12H26N2O4S2
Molecular Weight326.48 g/mol
Exact Mass326.13
IUPAC NameN-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O4S2/c1-2-7-13-8-3-4-10-20(17,18)14-12-6-5-9-19(15,16)11-12/h12-14H,2-11H2,1H3
InChIKeyMMDZCMMNTUAELY-UHFFFAOYSA-N
XLogP0.26
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothian-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 63923373
3-amino-N-(1,1-dioxothian-3-yl)propane-1-sulfonamide
CID 63923323
N-(oxan-3-yl)-4-(propylamino)butane-1-sulfonamide
CID 106065335
N-(2-methylcyclopentyl)-4-(propylamino)butane-1-sulfonamide
CID 106064340
N-(3-methoxycyclopentyl)-4-(propylamino)butane-1-sulfonamide
CID 106093077
3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide
CID 106059860
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
2-[(1,1-dioxothian-3-yl)sulfamoyl]acetic acid
CID 63924683
N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-cyclopropylhexane-1-sulfonamide
CID 67119181
2-[(1,1-dioxothian-3-yl)amino]ethanesulfonamide
CID 63911062
N-(2-methylsulfanylcyclohexyl)-3-(propylamino)propane-1-sulfonamide
CID 106091395

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide (CID 106065955) is N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is MMDZCMMNTUAELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S2/c1-2-7-13-8-3-4-10-20(17,18)14-12-6-5-9-19(15,16)11-12/h12-14H,2-11H2,1H3.
What are the key properties of N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide?
N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 326.48 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106065955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).